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MMsINC code: MMs01727184

Type: Ionized
Formula: C₁₇H₂₀NO₄+

SMILES:

O1C2C34CC[NH+](C(Cc5c3c1c(O)cc5)C4(O)CCC2=O)C

InChI:

InChI=1/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/p+1/t12-,15+,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6644 kcal/mol

Physical Properties
Molecular Weight: 302.35 g/mol	logS: -1.77562	SlogP: -0.67193	Reactive groups: 0

Topological Properties
Globularity: 0.359395	Sterimol/B1: 3.98286	Sterimol/B2: 4.06389	Sterimol/B3: 4.07483
Sterimol/B4: 6.22721	Sterimol/L: 11.93

Surface and Volume Properties
Accessible surface: 465.492	Positive charged surface: 340.942	Negative charged surface: 124.55	Volume: 277
Hydrophobic surface: 311.84	Hydrophilic surface: 153.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01727183
FDA-ZINC03831256